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- Double-bond stereo
Ethyl 2-[(ethoxycarbonyl)oxy]-3-[(Z)-1-[(ethoxycarbonyl)oxy]-2-(4-methoxyphenyl)vinyl]-1H-indole-1-carboxylate
CCOC(=O)n1c2ccccc2c(c1OC(=O)OCC)/C(=C/c3ccc(cc3)OC)/OC(=O)OCC
InChI=1S/C26H27NO9/c1-5-32-24(28)27-20-11-9-8-10-19(20)22(23(27)36-26(30)34-7-3)21(35-25(29)33-6-2)16-17-12-14-18(31-4)15-13-17/h8-16H,5-7H2,1-4H3/b21-16-
MWLIAWYPZMNZEM-PGMHBOJBSA-N
CSID:4578990, http://www.chemspider.com/Chemical-Structure.4578990.html (accessed 03:32, Apr 27, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.25 (Adapted Stein & Brown method) Melting Pt (deg C): 269.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-014 (Modified Grain method) Subcooled liquid VP: 2.05E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.04953 log Kow used: 4.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.035899 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.617E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.89 (KowWin est) Log Kaw used: -9.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.171 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6426 Biowin2 (Non-Linear Model) : 0.1409 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0416 (months ) Biowin4 (Primary Survey Model) : 3.2071 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3509 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0632 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.73E-009 Pa (2.05E-011 mm Hg) Log Koa (Koawin est ): 14.171 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E+003 Octanol/air (Koa) model: 36.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.9464 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.537 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.011E+006 Log Koc: 6.846 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.065 (BCF = 1162) log Kow used: 4.89 (estimated) Volatilization from Water: Henry LC: 1.28E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.02E+008 hours (4.251E+006 days) Half-Life from Model Lake : 1.113E+009 hours (4.637E+007 days) Removal In Wastewater Treatment: Total removal: 73.92 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.26 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.012 0.541 1000 Water 9.62 1.44e+003 1000 Soil 67.3 2.88e+003 1000 Sediment 23.1 1.3e+004 0 Persistence Time: 2.1e+003 hr
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